1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea

C13H18N20O — CID 121313933

About 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea

1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea (PubChem CID 121313933) has the molecular formula C13H18N20O and a molecular weight of 470.43 g/mol. Its IUPAC name is 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea.

Molecular Properties

• Compound Name: 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea
• PubChem CID: 121313933
• Molecular Formula: C13H18N20O
• Molecular Weight: 470.43 g/mol
• Exact Mass: 470.20
• IUPAC Name: 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea
• SMILES: [N-]=[N+]=Nc1nc(N)nn1-c1nnc(-n2nc(NC(=O)NCCCCCCN)nc2N=[N+]=[N-])nn1
• InChI: InChI=1S/C13H18N20O/c14-5-3-1-2-4-6-18-13(34)21-8-20-10(27-31-17)33(29-8)12-24-22-11(23-25-12)32-9(26-30-16)19-7(15)28-32/h1-6,14H2,(H2,15,28)(H2,18,21,29,34)
• InChIKey: AGHCMZJHJXBTPD-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 303.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea?

The IUPAC name of 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea (CID 121313933) is 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea.

What is the SMILES notation for 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea?

The canonical SMILES for 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea is [N-]=[N+]=Nc1nc(N)nn1-c1nnc(-n2nc(NC(=O)NCCCCCCN)nc2N=[N+]=[N-])nn1.

What is the InChIKey of 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea?

The InChIKey is AGHCMZJHJXBTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N20O/c14-5-3-1-2-4-6-18-13(34)21-8-20-10(27-31-17)33(29-8)12-24-22-11(23-25-12)32-9(26-30-16)19-7(15)28-32/h1-6,14H2,(H2,15,28)(H2,18,21,29,34).

What are the key properties of 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea?

1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea has a molecular weight of 470.43 g/mol, XLogP of 0.53, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-(3-amino-5-azido-1,2,4-triazol-1-yl)-1,2,4,5-tetrazin-3-yl]-5-azido-1,2,4-triazol-3-yl]-3-(6-aminohexyl)urea is sourced from PubChem (CID 121313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).